2D1S

Crystal structure of the thermostable Japanese Firefly Luciferase complexed with High-energy intermediate analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	90
Detector technology	IMAGE PLATE
Collection date	2002-04-08
Detector	RIGAKU RAXIS V
Wavelength(s)	1.02
Spacegroup name	P 21 21 21
Unit cell lengths	57.586, 181.313, 52.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.000 - 1.300
R-factor	0.18115
Rwork	0.180
R-free	0.20080
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2d1q
RMSD bond length	0.009
RMSD bond angle	1.371
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	CrystalClear ((MSC/RIGAKU))
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.054	0.209
Number of reflections	133611
<I/σ(I)>	9	2.6
Completeness [%]	99.2	95.8
Redundancy	4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	293	PEG4000, Lithium chrolide, Magnesium chloride, HEPES, 5'-O-[N-(dehydroluciferyl)-sulfamoyl] adenosine, pH 7.8, VAPOR DIFFUSION, temperature 293K